USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 85 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.908 K(o=-0.91,f=0) USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.373 18.170 -9.702 1.00 0.00 N ATOM 36 CA ARG A 3 7.586 18.626 -9.128 1.00 0.00 C ATOM 37 C ARG A 3 7.906 17.728 -8.012 1.00 0.00 C ATOM 38 O ARG A 3 9.009 17.192 -7.904 1.00 0.00 O ATOM 39 CB ARG A 3 7.457 20.019 -8.558 1.00 0.00 C ATOM 40 CG ARG A 3 8.744 20.516 -7.912 1.00 0.00 C ATOM 41 CD ARG A 3 8.681 22.004 -7.570 1.00 0.00 C ATOM 42 NE ARG A 3 9.937 22.387 -6.855 1.00 0.00 N ATOM 43 CZ ARG A 3 11.081 22.666 -7.554 1.00 0.00 C ATOM 44 NH1 ARG A 3 11.088 22.616 -8.918 1.00 0.00 N ATOM 45 NH2 ARG A 3 12.220 23.002 -6.880 1.00 0.00 N ATOM 0 HA ARG A 3 8.352 18.638 -9.904 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.166 20.706 -9.353 1.00 0.00 H new ATOM 0 HB3 ARG A 3 6.657 20.031 -7.818 1.00 0.00 H new ATOM 0 HG2 ARG A 3 8.937 19.944 -7.004 1.00 0.00 H new ATOM 0 HG3 ARG A 3 9.581 20.335 -8.587 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.568 22.596 -8.478 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.812 22.211 -6.945 1.00 0.00 H new ATOM 0 HE ARG A 3 9.942 22.441 -5.836 1.00 0.00 H new ATOM 0 HH11 ARG A 3 10.237 22.370 -9.424 1.00 0.00 H new ATOM 0 HH12 ARG A 3 11.944 22.825 -9.432 1.00 0.00 H new ATOM 0 HH21 ARG A 3 12.216 23.044 -5.861 1.00 0.00 H new ATOM 0 HH22 ARG A 3 13.075 23.211 -7.396 1.00 0.00 H new ATOM 59 N LEU A 4 6.914 17.539 -7.145 1.00 0.00 N ATOM 60 CA LEU A 4 7.095 16.701 -6.032 1.00 0.00 C ATOM 61 C LEU A 4 6.741 15.352 -6.499 1.00 0.00 C ATOM 62 O LEU A 4 5.662 14.818 -6.256 1.00 0.00 O ATOM 63 CB LEU A 4 6.246 17.016 -4.807 1.00 0.00 C ATOM 64 CG LEU A 4 4.820 17.441 -5.145 1.00 0.00 C ATOM 65 CD1 LEU A 4 3.927 17.296 -3.908 1.00 0.00 C ATOM 66 CD2 LEU A 4 4.792 18.859 -5.738 1.00 0.00 C ATOM 0 H LEU A 4 5.991 17.967 -7.218 1.00 0.00 H new ATOM 0 HA LEU A 4 8.123 16.827 -5.693 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.211 16.137 -4.164 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.727 17.810 -4.236 1.00 0.00 H new ATOM 0 HG LEU A 4 4.420 16.782 -5.916 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.910 17.601 -4.156 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.925 16.256 -3.581 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.310 17.928 -3.107 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.764 19.136 -5.970 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.204 19.564 -5.016 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.389 18.884 -6.650 1.00 0.00 H new ATOM 78 N SER A 5 7.651 14.828 -7.273 1.00 0.00 N ATOM 79 CA SER A 5 7.527 13.487 -7.761 1.00 0.00 C ATOM 80 C SER A 5 8.576 12.672 -7.036 1.00 0.00 C ATOM 81 O SER A 5 9.768 12.803 -7.307 1.00 0.00 O ATOM 82 CB SER A 5 7.760 13.356 -9.281 1.00 0.00 C ATOM 83 OG SER A 5 7.595 12.003 -9.694 1.00 0.00 O ATOM 0 H SER A 5 8.492 15.316 -7.580 1.00 0.00 H new ATOM 0 HA SER A 5 6.508 13.145 -7.580 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.060 13.995 -9.819 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.763 13.700 -9.532 1.00 0.00 H new ATOM 0 HG SER A 5 7.744 11.935 -10.660 1.00 0.00 H new ATOM 104 N PHE A 7 9.645 13.192 -4.421 1.00 0.00 N ATOM 105 CA PHE A 7 10.154 14.215 -3.548 1.00 0.00 C ATOM 106 C PHE A 7 10.818 13.648 -2.343 1.00 0.00 C ATOM 107 O PHE A 7 11.968 13.214 -2.378 1.00 0.00 O ATOM 108 CB PHE A 7 9.002 15.149 -3.100 1.00 0.00 C ATOM 109 CG PHE A 7 7.681 14.507 -2.904 1.00 0.00 C ATOM 110 CD1 PHE A 7 7.070 14.510 -1.681 1.00 0.00 C ATOM 111 CD2 PHE A 7 7.033 13.957 -3.958 1.00 0.00 C ATOM 112 CE1 PHE A 7 5.835 13.981 -1.530 1.00 0.00 C ATOM 113 CE2 PHE A 7 5.807 13.420 -3.815 1.00 0.00 C ATOM 114 CZ PHE A 7 5.198 13.439 -2.590 1.00 0.00 C ATOM 0 HA PHE A 7 10.900 14.776 -4.111 1.00 0.00 H new ATOM 0 HB2 PHE A 7 9.293 15.628 -2.165 1.00 0.00 H new ATOM 0 HB3 PHE A 7 8.893 15.939 -3.843 1.00 0.00 H new ATOM 0 HD1 PHE A 7 7.578 14.938 -0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 7 7.507 13.949 -4.928 1.00 0.00 H new ATOM 0 HE1 PHE A 7 5.358 13.992 -0.561 1.00 0.00 H new ATOM 0 HE2 PHE A 7 5.307 12.976 -4.663 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.209 13.021 -2.471 1.00 0.00 H new ATOM 124 N PHE A 8 10.090 13.700 -1.231 1.00 0.00 N ATOM 125 CA PHE A 8 10.591 13.186 0.012 1.00 0.00 C ATOM 126 C PHE A 8 9.679 12.042 0.314 1.00 0.00 C ATOM 127 O PHE A 8 9.772 11.391 1.353 1.00 0.00 O ATOM 128 CB PHE A 8 10.554 14.256 1.135 1.00 0.00 C ATOM 129 CG PHE A 8 10.213 15.500 0.509 1.00 0.00 C ATOM 130 CD1 PHE A 8 8.947 15.952 0.586 1.00 0.00 C ATOM 131 CD2 PHE A 8 11.110 16.074 -0.340 1.00 0.00 C ATOM 132 CE1 PHE A 8 8.550 16.959 -0.198 1.00 0.00 C ATOM 133 CE2 PHE A 8 10.733 17.115 -1.091 1.00 0.00 C ATOM 134 CZ PHE A 8 9.439 17.543 -1.033 1.00 0.00 C ATOM 0 H PHE A 8 9.151 14.096 -1.179 1.00 0.00 H new ATOM 0 HA PHE A 8 11.637 12.886 -0.052 1.00 0.00 H new ATOM 0 HB2 PHE A 8 9.820 13.992 1.897 1.00 0.00 H new ATOM 0 HB3 PHE A 8 11.520 14.326 1.634 1.00 0.00 H new ATOM 0 HD1 PHE A 8 8.253 15.501 1.280 1.00 0.00 H new ATOM 0 HD2 PHE A 8 12.118 15.692 -0.406 1.00 0.00 H new ATOM 0 HE1 PHE A 8 7.527 17.304 -0.165 1.00 0.00 H new ATOM 0 HE2 PHE A 8 11.444 17.610 -1.735 1.00 0.00 H new ATOM 0 HZ PHE A 8 9.120 18.360 -1.663 1.00 0.00 H new ATOM 144 N ARG A 9 8.774 11.794 -0.682 1.00 0.00 N ATOM 145 CA ARG A 9 7.780 10.729 -0.656 1.00 0.00 C ATOM 146 C ARG A 9 8.466 9.412 -0.476 1.00 0.00 C ATOM 147 O ARG A 9 7.827 8.408 -0.157 1.00 0.00 O ATOM 148 CB ARG A 9 6.974 10.652 -1.968 1.00 0.00 C ATOM 149 CG ARG A 9 5.608 9.979 -1.799 1.00 0.00 C ATOM 150 CD ARG A 9 4.724 10.121 -3.047 1.00 0.00 C ATOM 151 NE ARG A 9 5.323 9.306 -4.146 1.00 0.00 N ATOM 152 CZ ARG A 9 4.765 9.312 -5.393 1.00 0.00 C ATOM 153 NH1 ARG A 9 3.652 10.061 -5.641 1.00 0.00 N ATOM 154 NH2 ARG A 9 5.322 8.564 -6.389 1.00 0.00 N ATOM 0 H ARG A 9 8.733 12.354 -1.534 1.00 0.00 H new ATOM 0 HA ARG A 9 7.100 10.948 0.167 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.830 11.660 -2.358 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.553 10.103 -2.711 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.752 8.921 -1.578 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.095 10.416 -0.942 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.710 9.783 -2.834 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.655 11.167 -3.345 1.00 0.00 H new ATOM 0 HE ARG A 9 6.153 8.742 -3.965 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.235 10.618 -4.895 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.237 10.064 -6.573 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.153 8.002 -6.201 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.908 8.566 -7.321 1.00 0.00 H new ATOM 168 N ASN A 10 9.795 9.382 -0.696 1.00 0.00 N ATOM 169 CA ASN A 10 10.547 8.170 -0.528 1.00 0.00 C ATOM 170 C ASN A 10 10.354 7.757 0.915 1.00 0.00 C ATOM 171 O ASN A 10 10.286 6.570 1.230 1.00 0.00 O ATOM 172 CB ASN A 10 12.061 8.358 -0.772 1.00 0.00 C ATOM 173 CG ASN A 10 12.426 8.641 -2.236 1.00 0.00 C ATOM 174 OD1 ASN A 10 13.569 8.994 -2.525 1.00 0.00 O ATOM 175 ND2 ASN A 10 11.447 8.514 -3.187 1.00 0.00 N ATOM 0 H ASN A 10 10.347 10.189 -0.988 1.00 0.00 H new ATOM 0 HA ASN A 10 10.197 7.433 -1.250 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.419 9.181 -0.153 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.586 7.461 -0.444 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.657 8.714 -4.165 1.00 0.00 H new ATOM 0 HD22 ASN A 10 10.509 8.219 -2.917 1.00 0.00 H new ATOM 181 N PHE A 11 10.274 8.765 1.827 1.00 0.00 N ATOM 182 CA PHE A 11 10.072 8.490 3.229 1.00 0.00 C ATOM 183 C PHE A 11 8.674 8.935 3.596 1.00 0.00 C ATOM 184 O PHE A 11 7.845 8.113 3.978 1.00 0.00 O ATOM 185 CB PHE A 11 11.069 9.231 4.141 1.00 0.00 C ATOM 186 CG PHE A 11 12.490 8.814 3.937 1.00 0.00 C ATOM 187 CD1 PHE A 11 13.304 9.501 3.062 1.00 0.00 C ATOM 188 CD2 PHE A 11 13.005 7.732 4.620 1.00 0.00 C ATOM 189 CE1 PHE A 11 14.611 9.114 2.874 1.00 0.00 C ATOM 190 CE2 PHE A 11 14.312 7.345 4.431 1.00 0.00 C ATOM 191 CZ PHE A 11 15.113 8.037 3.559 1.00 0.00 C ATOM 0 H PHE A 11 10.348 9.755 1.595 1.00 0.00 H new ATOM 0 HA PHE A 11 10.224 7.421 3.381 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.984 10.303 3.962 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.794 9.058 5.182 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.913 10.349 2.520 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.378 7.185 5.308 1.00 0.00 H new ATOM 0 HE1 PHE A 11 15.242 9.658 2.187 1.00 0.00 H new ATOM 0 HE2 PHE A 11 14.707 6.496 4.969 1.00 0.00 H new ATOM 0 HZ PHE A 11 16.139 7.734 3.412 1.00 0.00 H new ATOM 201 N ILE A 12 8.375 10.260 3.464 1.00 0.00 N ATOM 202 CA ILE A 12 7.082 10.779 3.793 1.00 0.00 C ATOM 203 C ILE A 12 7.038 12.088 3.089 1.00 0.00 C ATOM 204 O ILE A 12 7.227 12.136 1.889 1.00 0.00 O ATOM 205 CB ILE A 12 6.797 10.963 5.280 1.00 0.00 C ATOM 206 CG1 ILE A 12 8.062 11.275 6.112 1.00 0.00 C ATOM 207 CG2 ILE A 12 6.113 9.681 5.783 1.00 0.00 C ATOM 208 CD1 ILE A 12 8.317 12.775 6.274 1.00 0.00 C ATOM 0 H ILE A 12 9.036 10.961 3.129 1.00 0.00 H new ATOM 0 HA ILE A 12 6.315 10.066 3.490 1.00 0.00 H new ATOM 0 HB ILE A 12 6.150 11.831 5.407 1.00 0.00 H new ATOM 0 HG12 ILE A 12 7.963 10.821 7.098 1.00 0.00 H new ATOM 0 HG13 ILE A 12 8.927 10.815 5.634 1.00 0.00 H new ATOM 0 HG21 ILE A 12 5.894 9.778 6.846 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.184 9.525 5.234 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.775 8.830 5.625 1.00 0.00 H new ATOM 0 HD11 ILE A 12 9.218 12.929 6.867 1.00 0.00 H new ATOM 0 HD12 ILE A 12 8.447 13.230 5.292 1.00 0.00 H new ATOM 0 HD13 ILE A 12 7.468 13.236 6.778 1.00 0.00 H new